1-[3-(4-fluorophenoxy)propyl]piperazine

• ChemBase ID: 99534
• Molecular Formular: C13H19FN2O
• Molecular Mass: 238.3011632
• Monoisotopic Mass: 238.14814146
• SMILES: O(c1ccc(cc1)F)CCCN1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCNCC1
• InChI: InChI=1S/C13H19FN2O/c14-12-2-4-13(5-3-12)17-11-1-8-16-9-6-15-7-10-16/h2-5,15H,1,6-11H2
• InChIKey: KUBAKABDMNMEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxy)propyl]piperazine
• IUPAC Traditional name: 1-[3-(4-fluorophenoxy)propyl]piperazine
• Synonyms: 1-[3-(4-Fluorophenoxy)propyl]piperazine 97%

Database IDs

• MDL Number: MFCD03094420
• PubChem SID: 162085797
• PubChem CID: 1873396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7321091
• LogD (pH = 7.4): -0.38638213
• Log P: 1.5009524
• Molar Refractivity: 66.3775 cm^3
• Polarizability: 25.870914 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant